ContaminantDB: Phosphonic acid, [3-[(hydroxymethyl)amino]-3-oxopropyl]-, dimethyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:28:51 UTC

Update Date

2016-11-09 01:14:16 UTC

Accession Number

CHEM010830

Identification

Common Name

Phosphonic acid, [3-[(hydroxymethyl)amino]-3-oxopropyl]-, dimethyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Dimethoxyphosphoryl)-N-(hydroxymethyl)propanimidate	Generator

Chemical Formula

C₆H₁₄NO₅P

Average Molecular Mass

211.154 g/mol

Monoisotopic Mass

211.061 g/mol

CAS Registry Number

20120-33-6

IUPAC Name

3-(dimethoxyphosphoryl)-N-(hydroxymethyl)propanimidic acid

Traditional Name

3-(dimethoxyphosphoryl)-N-(hydroxymethyl)propanimidic acid

SMILES

COP(=O)(CCC(O)=NCO)OC

InChI Identifier

InChI=1S/C6H14NO5P/c1-11-13(10,12-2)4-3-6(9)7-5-8/h8H,3-5H2,1-2H3,(H,7,9)

InChI Key

MCONGYNHPPCHSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyl alkylphosphonates. Dialkyl alkylphosphonates are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Phosphonic acid diesters

Direct Parent

Dialkyl alkylphosphonates

Alternative Parents

Substituents

Dialkyl alkylphosphonate
Phosphonic acid ester
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Alkanolamine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	29.9 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.46	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	5.57	ChemAxon
pKa (Strongest Basic)	1.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	45.39 m³·mol⁻¹	ChemAxon
Polarizability	18.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03yj-2930000000-701a98f2ea7b41bd8472	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-7900000000-01e43d22d35e73f4580f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00gj-7900000000-6929a2a7fee70b0beb96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03e9-1930000000-46c5b9442907aafa1f2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-4900000000-5376b71354b37c410b51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9500000000-947bdf27c2403ffc84c8	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

29959

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phosphonic acid, [3-[(hydroxymethyl)amino]-3-oxopropyl]-, dimethyl ester (CHEM010830)

Structure for CHEM010830: Phosphonic acid, [3-[(hydroxymethyl)amino]-3-oxopropyl]-, dimethyl ester